MMsINC Database Search


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MMsINC code: MMs02220197

Type: Tautomer
Formula: C₂₀H₃₁N₅

SMILES:

n1cnc2ncc3CCCCc3c2c1NC(CCCN(CC)CC)C

InChI:

InChI=1/C20H31N5/c1-4-25(5-2)12-8-9-15(3)24-20-18-17-11-7-6-10-16(17)13-21-19(18)22-14-23-20/h13-15H,4-12H2,1-3H3,(H,21,22,23,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6839 kcal/mol

Physical Properties
Molecular Weight: 341.503 g/mol	logS: -5.06691	SlogP: 3.82594	Reactive groups: 0

Topological Properties
Globularity: 0.169376	Sterimol/B1: 3.69025	Sterimol/B2: 4.85356	Sterimol/B3: 5.13109
Sterimol/B4: 5.26061	Sterimol/L: 16.4514

Surface and Volume Properties
Accessible surface: 639.597	Positive charged surface: 496.011	Negative charged surface: 139.124	Volume: 359.625
Hydrophobic surface: 487.629	Hydrophilic surface: 151.968

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs02220196
NCID-ZINC01556828