MMsINC Database Search


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MMsINC code: MMs02046135

Type: Neutral
Formula: C₂₀H₂₃N₅

SMILES:

n1cnc2n(ncc2c1NCCC=1CCCCC=1)-c1ccc(cc1)C

InChI:

InChI=1/C20H23N5/c1-15-7-9-17(10-8-15)25-20-18(13-24-25)19(22-14-23-20)21-12-11-16-5-3-2-4-6-16/h5,7-10,13-14H,2-4,6,11-12H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8814 kcal/mol

Physical Properties
Molecular Weight: 333.439 g/mol	logS: -5.60182	SlogP: 4.42632	Reactive groups: 0

Topological Properties
Globularity: 0.027125	Sterimol/B1: 3.55201	Sterimol/B2: 3.73918	Sterimol/B3: 3.76705
Sterimol/B4: 5.07297	Sterimol/L: 20.8479

Surface and Volume Properties
Accessible surface: 638.211	Positive charged surface: 455.803	Negative charged surface: 176.156	Volume: 340.125
Hydrophobic surface: 543.095	Hydrophilic surface: 95.116

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.