MMsINC Database Search


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MMsINC code: MMs00258923

Type: Neutral
Formula: C₂₅H₃₀N₂O

SMILES:

Oc1c(cc(cc1C(C)(C)C)C1Nc2c3c(ccc2)cccc3N1)C(C)(C)C

InChI:

InChI=1/C25H30N2O/c1-24(2,3)17-13-16(14-18(22(17)28)25(4,5)6)23-26-19-11-7-9-15-10-8-12-20(27-23)21(15)19/h7-14,23,26-28H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.763 kcal/mol

Physical Properties
Molecular Weight: 374.528 g/mol	logS: -7.70346	SlogP: 6.7721	Reactive groups: 0

Topological Properties
Globularity: 0.240455	Sterimol/B1: 2.42318	Sterimol/B2: 4.34075	Sterimol/B3: 4.46955
Sterimol/B4: 9.77186	Sterimol/L: 12.1597

Surface and Volume Properties
Accessible surface: 612.538	Positive charged surface: 400.98	Negative charged surface: 203.717	Volume: 390.75
Hydrophobic surface: 456.917	Hydrophilic surface: 155.621

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.