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PEAKDALE-ZINC04229405

MMsINC code: MMs02615832

Type: Ionized
Formula: C₂₁H₃₃N₄O₂+

SMILES:

O=C(N(C1CC1)C1CC[NH+](CC1)CCC)CCC(=O)NCc1cccnc1

InChI:

InChI=1/C21H32N4O2/c1-2-12-24-13-9-19(10-14-24)25(18-5-6-18)21(27)8-7-20(26)23-16-17-4-3-11-22-15-17/h3-4,11,15,18-19H,2,5-10,12-14,16H2,1H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4347 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 373.521 g/mol	logS: -1.61053	SlogP: 1.1927	Reactive groups: 0

Topological Properties
Globularity: 0.0476702	Sterimol/B1: 2.2364	Sterimol/B2: 3.17024	Sterimol/B3: 4.43923
Sterimol/B4: 10.1829	Sterimol/L: 20.2133

Surface and Volume Properties
Accessible surface: 718.108	Positive charged surface: 558.018	Negative charged surface: 160.09	Volume: 394
Hydrophobic surface: 556.111	Hydrophilic surface: 161.997

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:

MMs02615831
PEAKDALE-ZINC04229405