MMsINC Database Search


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MMsINC code: MMs02641238

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(NCCC(C)C)c1cc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C20H21N3O/c1-14(2)9-11-22-20(24)17-12-19(15-6-5-10-21-13-15)23-18-8-4-3-7-16(17)18/h3-8,10,12-14H,9,11H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5593 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -4.81601	SlogP: 4.0727	Reactive groups: 0

Topological Properties
Globularity: 0.0211433	Sterimol/B1: 2.44436	Sterimol/B2: 3.87718	Sterimol/B3: 5.64784
Sterimol/B4: 8.37686	Sterimol/L: 15.9759

Surface and Volume Properties
Accessible surface: 599.263	Positive charged surface: 389.84	Negative charged surface: 197.963	Volume: 325.875
Hydrophobic surface: 488.137	Hydrophilic surface: 111.126

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.