MMsINC Database Search


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MMsINC code: MMs01397411

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O(CCC(=O)NC(C)c1ccc(-n2ccnc2)cc1)c1ccccc1

InChI:

InChI=1/C20H21N3O2/c1-16(17-7-9-18(10-8-17)23-13-12-21-15-23)22-20(24)11-14-25-19-5-3-2-4-6-19/h2-10,12-13,15-16H,11,14H2,1H3,(H,22,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9875 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -3.90695	SlogP: 3.6141	Reactive groups: 0

Topological Properties
Globularity: 0.0348167	Sterimol/B1: 2.29659	Sterimol/B2: 2.34519	Sterimol/B3: 5.13932
Sterimol/B4: 6.65408	Sterimol/L: 21.1981

Surface and Volume Properties
Accessible surface: 635.077	Positive charged surface: 396.882	Negative charged surface: 238.195	Volume: 337.75
Hydrophobic surface: 534.756	Hydrophilic surface: 100.321

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.