MMsINC Database Search


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MMsINC code: MMs01697902

Type: Neutral
Formula: C₂₅H₂₆N₂O₂

SMILES:

O=C(NCC(=O)NCCC(c1ccccc1)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C25H26N2O2/c1-19-12-14-22(15-13-19)25(29)27-18-24(28)26-17-16-23(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,23H,16-18H2,1H3,(H,26,28)(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.2 kcal/mol

Physical Properties
Molecular Weight: 386.495 g/mol	logS: -5.8511	SlogP: 4.06322	Reactive groups: 0

Topological Properties
Globularity: 0.0438299	Sterimol/B1: 3.5314	Sterimol/B2: 5.10617	Sterimol/B3: 5.15793
Sterimol/B4: 5.26409	Sterimol/L: 21.8597

Surface and Volume Properties
Accessible surface: 723.12	Positive charged surface: 430.745	Negative charged surface: 292.375	Volume: 395.125
Hydrophobic surface: 623.914	Hydrophilic surface: 99.206

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.