MMsINC Database Search


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MMsINC code: MMs00249084

Type: Neutral
Formula: C₂₇H₂₆N₂O₂

SMILES:

O=C1Nc2cc(C)c(cc2C=C1CN(C(=O)c1ccc(cc1)C)Cc1ccccc1)C

InChI:

InChI=1/C27H26N2O2/c1-18-9-11-22(12-10-18)27(31)29(16-21-7-5-4-6-8-21)17-24-15-23-13-19(2)20(3)14-25(23)28-26(24)30/h4-15H,16-17H2,1-3H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.175 kcal/mol

Physical Properties
Molecular Weight: 410.517 g/mol	logS: -7.24892	SlogP: 5.55636	Reactive groups: 0

Topological Properties
Globularity: 0.113204	Sterimol/B1: 2.38381	Sterimol/B2: 2.62829	Sterimol/B3: 6.56594
Sterimol/B4: 11.0319	Sterimol/L: 17.371

Surface and Volume Properties
Accessible surface: 684.502	Positive charged surface: 399.072	Negative charged surface: 285.429	Volume: 414.125
Hydrophobic surface: 598.623	Hydrophilic surface: 85.879

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.