MMsINC Database Search


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MMsINC code: MMs00865990

Type: Neutral
Formula: C₂₄H₃₁N₃O₂

SMILES:

O(CC(N(C(=O)Cn1c2cc(C)c(cc2nc1)C)c1c(cccc1C)CC)C)C

InChI:

InChI=1/C24H31N3O2/c1-7-20-10-8-9-16(2)24(20)27(19(5)14-29-6)23(28)13-26-15-25-21-11-17(3)18(4)12-22(21)26/h8-12,15,19H,7,13-14H2,1-6H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.478 kcal/mol

Physical Properties
Molecular Weight: 393.531 g/mol	logS: -5.84288	SlogP: 4.85843	Reactive groups: 0

Topological Properties
Globularity: 0.148333	Sterimol/B1: 2.9264	Sterimol/B2: 4.40156	Sterimol/B3: 4.74054
Sterimol/B4: 8.49401	Sterimol/L: 15.3771

Surface and Volume Properties
Accessible surface: 644.159	Positive charged surface: 444.319	Negative charged surface: 199.84	Volume: 405.625
Hydrophobic surface: 572.359	Hydrophilic surface: 71.8

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.