MMsINC Database Search


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MMsINC code: MMs00963229

Type: Neutral
Formula: C₂₀H₂₂N₄

SMILES:

n1nc(N2CC(CCC2)C)c2c(cccc2)c1Cc1cccnc1

InChI:

InChI=1/C20H22N4/c1-15-6-5-11-24(14-15)20-18-9-3-2-8-17(18)19(22-23-20)12-16-7-4-10-21-13-16/h2-4,7-10,13,15H,5-6,11-12,14H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.213 kcal/mol

Physical Properties
Molecular Weight: 318.424 g/mol	logS: -3.88974	SlogP: 3.85187	Reactive groups: 0

Topological Properties
Globularity: 0.113541	Sterimol/B1: 2.60407	Sterimol/B2: 4.79445	Sterimol/B3: 5.53481
Sterimol/B4: 6.00421	Sterimol/L: 15.8849

Surface and Volume Properties
Accessible surface: 576.339	Positive charged surface: 398.979	Negative charged surface: 168.675	Volume: 325.75
Hydrophobic surface: 506.992	Hydrophilic surface: 69.347

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.