MMsINC Database Search


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MMsINC code: MMs01180141

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(N(C(C)c1ccccc1)Cc1ccccc1)c1n(cnc1)C

InChI:

InChI=1/C20H21N3O/c1-16(18-11-7-4-8-12-18)23(14-17-9-5-3-6-10-17)20(24)19-13-21-15-22(19)2/h3-13,15-16H,14H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=206.526 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -3.93918	SlogP: 4.5448	Reactive groups: 0

Topological Properties
Globularity: 0.173147	Sterimol/B1: 2.47922	Sterimol/B2: 5.43082	Sterimol/B3: 5.78734
Sterimol/B4: 5.86143	Sterimol/L: 13.5963

Surface and Volume Properties
Accessible surface: 538.497	Positive charged surface: 352.452	Negative charged surface: 186.045	Volume: 318
Hydrophobic surface: 478.006	Hydrophilic surface: 60.491

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.