MMsINC Database Search


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MMsINC code: MMs03044227

Type: Neutral
Formula: C₂₀H₂₃N₅

SMILES:

n1ccncc1-c1nn(c2NCCCCc12)-c1ccccc1C(C)C

InChI:

InChI=1/C20H23N5/c1-14(2)15-7-3-4-9-18(15)25-20-16(8-5-6-10-23-20)19(24-25)17-13-21-11-12-22-17/h3-4,7,9,11-14,23H,5-6,8,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.625 kcal/mol

Physical Properties
Molecular Weight: 333.439 g/mol	logS: -3.27253	SlogP: 4.20087	Reactive groups: 0

Topological Properties
Globularity: 0.151106	Sterimol/B1: 3.15063	Sterimol/B2: 3.69022	Sterimol/B3: 4.16387
Sterimol/B4: 8.78312	Sterimol/L: 14.0561

Surface and Volume Properties
Accessible surface: 588.629	Positive charged surface: 438.167	Negative charged surface: 150.462	Volume: 336.75
Hydrophobic surface: 494.387	Hydrophilic surface: 94.242

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.