MMsINC Database Search


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MMsINC code: MMs01288876

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)Nc1ccc(cc1)CCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5994 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -5.99775	SlogP: 3.78347	Reactive groups: 0

Topological Properties
Globularity: 0.0404299	Sterimol/B1: 3.034	Sterimol/B2: 3.28367	Sterimol/B3: 4.49212
Sterimol/B4: 6.3728	Sterimol/L: 19.9804

Surface and Volume Properties
Accessible surface: 630.788	Positive charged surface: 409.921	Negative charged surface: 220.867	Volume: 334.875
Hydrophobic surface: 500.579	Hydrophilic surface: 130.209

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.