MMsINC Database Search


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MMsINC code: MMs02683607

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C\1N(NC(=O)/C/1=C\c1ccc(N(CC)CC)cc1)c1ccccc1

InChI:

InChI=1/C20H21N3O2/c1-3-22(4-2)16-12-10-15(11-13-16)14-18-19(24)21-23(20(18)25)17-8-6-5-7-9-17/h5-14H,3-4H2,1-2H3,(H,21,24)/b18-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.971 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.77945	SlogP: 2.9942	Reactive groups: 0

Topological Properties
Globularity: 0.0187411	Sterimol/B1: 2.66543	Sterimol/B2: 2.87962	Sterimol/B3: 3.30979
Sterimol/B4: 6.57177	Sterimol/L: 19.1096

Surface and Volume Properties
Accessible surface: 597.914	Positive charged surface: 364.236	Negative charged surface: 233.678	Volume: 335.125
Hydrophobic surface: 451.81	Hydrophilic surface: 146.104

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.