MMsINC Database Search


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MMsINC code: MMs00714166

Type: Neutral
Formula: C₂₇H₂₆N₂O

SMILES:

O=C(Nc1ccc(cc1)CCCC)c1cc(nc2c1cccc2)-c1cc(ccc1)C

InChI:

InChI=1/C27H26N2O/c1-3-4-9-20-13-15-22(16-14-20)28-27(30)24-18-26(21-10-7-8-19(2)17-21)29-25-12-6-5-11-23(24)25/h5-8,10-18H,3-4,9H2,1-2H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.38 kcal/mol

Physical Properties
Molecular Weight: 394.518 g/mol	logS: -8.83209	SlogP: 6.80509	Reactive groups: 0

Topological Properties
Globularity: 0.0172663	Sterimol/B1: 2.48592	Sterimol/B2: 4.52814	Sterimol/B3: 6.03303
Sterimol/B4: 7.13325	Sterimol/L: 21.9997

Surface and Volume Properties
Accessible surface: 726.405	Positive charged surface: 435.138	Negative charged surface: 280.792	Volume: 408.125
Hydrophobic surface: 656.673	Hydrophilic surface: 69.732

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.