MMsINC Database Search


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MMsINC code: MMs00381830

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C1NC(=Nc2c1cccc2)CN(Cc1ccccc1)C(=O)CCC

InChI:

InChI=1/C20H21N3O2/c1-2-8-19(24)23(13-15-9-4-3-5-10-15)14-18-21-17-12-7-6-11-16(17)20(25)22-18/h3-7,9-12H,2,8,13-14H2,1H3,(H,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4854 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.75028	SlogP: 3.5553	Reactive groups: 0

Topological Properties
Globularity: 0.169452	Sterimol/B1: 2.46142	Sterimol/B2: 3.92144	Sterimol/B3: 5.1761
Sterimol/B4: 9.4287	Sterimol/L: 16.3047

Surface and Volume Properties
Accessible surface: 599.203	Positive charged surface: 371.537	Negative charged surface: 227.666	Volume: 334.875
Hydrophobic surface: 478.549	Hydrophilic surface: 120.654

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.