MMsINC Database Search


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MMsINC code: MMs01133256

Type: Neutral
Formula: C₂₇H₂₆N₂O₂

SMILES:

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

InChI:

InChI=1/C27H26N2O2/c1-19(21-10-6-4-7-11-21)28-27(30)25-18-26(22-14-16-24(31-3)17-15-22)29(20(25)2)23-12-8-5-9-13-23/h4-19H,1-3H3,(H,28,30)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.187 kcal/mol

Physical Properties
Molecular Weight: 410.517 g/mol	logS: -6.54616	SlogP: 6.04782	Reactive groups: 0

Topological Properties
Globularity: 0.0518502	Sterimol/B1: 1.97979	Sterimol/B2: 3.56403	Sterimol/B3: 4.2096
Sterimol/B4: 11.2295	Sterimol/L: 17.3199

Surface and Volume Properties
Accessible surface: 714.346	Positive charged surface: 436.508	Negative charged surface: 277.838	Volume: 420.25
Hydrophobic surface: 652.217	Hydrophilic surface: 62.129

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.