MMsINC Database Search


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MMsINC code: MMs00991661

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O=C(c1ccccc1C)c1n(ccc1)CC(=O)NC1CCC(CC1)C

InChI:

InChI=1/C21H26N2O2/c1-15-9-11-17(12-10-15)22-20(24)14-23-13-5-8-19(23)21(25)18-7-4-3-6-16(18)2/h3-8,13,15,17H,9-12,14H2,1-2H3,(H,22,24)/t15-,17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0749 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -4.58069	SlogP: 3.98882	Reactive groups: 0

Topological Properties
Globularity: 0.0924837	Sterimol/B1: 2.30335	Sterimol/B2: 3.03808	Sterimol/B3: 5.26732
Sterimol/B4: 7.12352	Sterimol/L: 17.1835

Surface and Volume Properties
Accessible surface: 623.039	Positive charged surface: 413.29	Negative charged surface: 209.75	Volume: 349.375
Hydrophobic surface: 537.036	Hydrophilic surface: 86.003

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.