MMsINC Database Search


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MMsINC code: MMs01622858

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)Nc1ccc(cc1)C)CC(C)C

InChI:

InChI=1/C20H21N3O2/c1-13(2)12-23-20(25)17-7-5-4-6-16(17)18(22-23)19(24)21-15-10-8-14(3)9-11-15/h4-11,13H,12H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.139 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -5.28656	SlogP: 3.44962	Reactive groups: 0

Topological Properties
Globularity: 0.0317283	Sterimol/B1: 3.21638	Sterimol/B2: 3.28269	Sterimol/B3: 5.06185
Sterimol/B4: 7.51265	Sterimol/L: 16.164

Surface and Volume Properties
Accessible surface: 607.99	Positive charged surface: 380.886	Negative charged surface: 227.104	Volume: 328.375
Hydrophobic surface: 504.532	Hydrophilic surface: 103.458

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.