MMsINC Database Search


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MMsINC code: MMs00701786

Type: Neutral
Formula: C₂₇H₂₆N₂O

SMILES:

O=C(Nc1ccc(cc1)CCCC)c1cc(nc2c1cccc2)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.577 kcal/mol

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

Topological Properties
Globularity: 0.0172492	Sterimol/B1: 2.48881	Sterimol/B2: 4.49174	Sterimol/B3: 5.97629
Sterimol/B4: 7.80044	Sterimol/L: 21.6199

Surface and Volume Properties
Accessible surface: 737.68	Positive charged surface: 437.063	Negative charged surface: 288.972	Volume: 409.375
Hydrophobic surface: 664.499	Hydrophilic surface: 73.181

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.