MMsINC Database Search


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MMsINC code: MMs00869334

Type: Neutral
Formula: C₂₄H₂₇N₃

SMILES:

n1c(nc2c(cccc2)c1N1CC2(CC(CC1C2)(C)C)C)-c1ccccc1

InChI:

InChI=1/C24H27N3/c1-23(2)13-18-14-24(3,15-23)16-27(18)22-19-11-7-8-12-20(19)25-21(26-22)17-9-5-4-6-10-17/h4-12,18H,13-16H2,1-3H3/t18-,24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.954 kcal/mol

Physical Properties
Molecular Weight: 357.501 g/mol	logS: -7.47205	SlogP: 5.7018	Reactive groups: 0

Topological Properties
Globularity: 0.212682	Sterimol/B1: 2.34199	Sterimol/B2: 4.23608	Sterimol/B3: 7.03071
Sterimol/B4: 8.86595	Sterimol/L: 14.0659

Surface and Volume Properties
Accessible surface: 586.983	Positive charged surface: 380.992	Negative charged surface: 199.333	Volume: 369.875
Hydrophobic surface: 521.371	Hydrophilic surface: 65.612

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.