MMsINC Database Search


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MMsINC code: MMs01750714

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C1N(N=C(CC1)C(=O)Nc1cccc(C)c1C)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.922 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -5.03644	SlogP: 3.73336	Reactive groups: 0

Topological Properties
Globularity: 0.0337521	Sterimol/B1: 2.22847	Sterimol/B2: 3.04934	Sterimol/B3: 3.22567
Sterimol/B4: 9.19836	Sterimol/L: 16.7525

Surface and Volume Properties
Accessible surface: 608.54	Positive charged surface: 368.615	Negative charged surface: 239.925	Volume: 332.875
Hydrophobic surface: 536.407	Hydrophilic surface: 72.133

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.