MMsINC Database Search


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MMsINC code: MMs00599110

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

Oc1c2ncccc2ccc1C(NC(=O)C)c1ccc(N(C)C)cc1

InChI:

InChI=1/C20H21N3O2/c1-13(24)22-18(15-6-9-16(10-7-15)23(2)3)17-11-8-14-5-4-12-21-19(14)20(17)25/h4-12,18,25H,1-3H3,(H,22,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.569 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -3.46027	SlogP: 3.3274	Reactive groups: 0

Topological Properties
Globularity: 0.166258	Sterimol/B1: 2.10298	Sterimol/B2: 4.12047	Sterimol/B3: 4.1628
Sterimol/B4: 10.5395	Sterimol/L: 14.9614

Surface and Volume Properties
Accessible surface: 602.308	Positive charged surface: 413.276	Negative charged surface: 182.781	Volume: 333
Hydrophobic surface: 510.409	Hydrophilic surface: 91.899

Pharmacophoric Properties
Hydrogen bond donors: 2	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.