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MMsINC code: MMs01194607

Type: Ionized
Formula: C₂₀H₃₂N₅O₂+

SMILES:

O(C)c1ccc(cc1)Cn1ccnc1CN(CC[NH+](C)C)C(=O)NCCC

InChI:

InChI=1/C20H31N5O2/c1-5-10-22-20(26)25(14-13-23(2)3)16-19-21-11-12-24(19)15-17-6-8-18(27-4)9-7-17/h6-9,11-12H,5,10,13-16H2,1-4H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5648 kcal/mol

Physical Properties
Molecular Weight: 374.509 g/mol	logS: -1.81705	SlogP: 1.5389	Reactive groups: 0

Topological Properties
Globularity: 0.0548956	Sterimol/B1: 2.0181	Sterimol/B2: 2.87591	Sterimol/B3: 3.87928
Sterimol/B4: 11.3642	Sterimol/L: 19.5941

Surface and Volume Properties
Accessible surface: 716.09	Positive charged surface: 582.29	Negative charged surface: 133.801	Volume: 396.375
Hydrophobic surface: 570.171	Hydrophilic surface: 145.919

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

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:

MMs01194606
COMGENEX-ZINC06723862