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IFLAB-ZINC04330904

MMsINC code: MMs02042561

Type: Ionized
Formula: C₂₂H₃₅N₄O₃+

SMILES:

O1CC[NH+](CC1)C(CNC(=O)C(=O)NC1CCCCC1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C22H34N4O3/c1-25(2)19-10-8-17(9-11-19)20(26-12-14-29-15-13-26)16-23-21(27)22(28)24-18-6-4-3-5-7-18/h8-11,18,20H,3-7,12-16H2,1-2H3,(H,23,27)(H,24,28)/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4148 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 403.547 g/mol	logS: -3.26711	SlogP: 0.3694	Reactive groups: 0

Topological Properties
Globularity: 0.0591898	Sterimol/B1: 2.31802	Sterimol/B2: 3.57905	Sterimol/B3: 5.78276
Sterimol/B4: 6.33768	Sterimol/L: 21.369

Surface and Volume Properties
Accessible surface: 720.823	Positive charged surface: 608.806	Negative charged surface: 112.018	Volume: 415
Hydrophobic surface: 626.833	Hydrophilic surface: 93.99

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02042560
IFLAB-ZINC04330904