MMsINC Database Search


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MMsINC code: MMs02298781

Type: Neutral
Formula: C₁₉H₂₂N₄O

SMILES:

O1c2c(-c3nc(ncc3C1N1CCCC1)N1CCCC1)cccc2

InChI:

InChI=1/C19H22N4O/c1-2-8-16-14(7-1)17-15(18(24-16)22-9-3-4-10-22)13-20-19(21-17)23-11-5-6-12-23/h1-2,7-8,13,18H,3-6,9-12H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9239 kcal/mol

Physical Properties
Molecular Weight: 322.412 g/mol	logS: -4.26823	SlogP: 3.3261	Reactive groups: 0

Topological Properties
Globularity: 0.102078	Sterimol/B1: 2.36369	Sterimol/B2: 3.15754	Sterimol/B3: 4.17805
Sterimol/B4: 9.62076	Sterimol/L: 14.1665

Surface and Volume Properties
Accessible surface: 561.95	Positive charged surface: 424.337	Negative charged surface: 134	Volume: 318.375
Hydrophobic surface: 510.583	Hydrophilic surface: 51.367

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.