MMsINC Database Search


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MMsINC code: MMs03095623

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C1N(c2ccccc2)C(=Nc2c1cccc2)NC1CCCCC1

InChI:

InChI=1/C20H21N3O/c24-19-17-13-7-8-14-18(17)22-20(21-15-9-3-1-4-10-15)23(19)16-11-5-2-6-12-16/h2,5-8,11-15H,1,3-4,9-10H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5139 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -5.22168	SlogP: 4.2568	Reactive groups: 0

Topological Properties
Globularity: 0.118847	Sterimol/B1: 2.55444	Sterimol/B2: 3.608	Sterimol/B3: 3.72792
Sterimol/B4: 11.4026	Sterimol/L: 13.8631

Surface and Volume Properties
Accessible surface: 571.435	Positive charged surface: 372.268	Negative charged surface: 199.167	Volume: 319.375
Hydrophobic surface: 532.93	Hydrophilic surface: 38.505

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.