MMsINC Database Search


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MMsINC code: MMs01137629

Type: Neutral
Formula: C₂₇H₂₆N₂O₂

SMILES:

O(C)c1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCCc1ccccc1)-c1ccccc1

InChI:

InChI=1/C27H26N2O2/c1-20-25(27(30)28-18-17-21-9-5-3-6-10-21)19-26(22-13-15-24(31-2)16-14-22)29(20)23-11-7-4-8-12-23/h3-16,19H,17-18H2,1-2H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.025 kcal/mol

Physical Properties
Molecular Weight: 410.517 g/mol	logS: -6.28042	SlogP: 5.43379	Reactive groups: 0

Topological Properties
Globularity: 0.0380231	Sterimol/B1: 2.18626	Sterimol/B2: 3.3847	Sterimol/B3: 3.88499
Sterimol/B4: 10.6981	Sterimol/L: 19.5111

Surface and Volume Properties
Accessible surface: 726.509	Positive charged surface: 454.862	Negative charged surface: 271.647	Volume: 417.5
Hydrophobic surface: 672.218	Hydrophilic surface: 54.291

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.