MMsINC Database Search


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MMsINC code: MMs00985848

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(NCCc1ccc(cc1)C)c1n(nc(c1)C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8436 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -4.45452	SlogP: 3.46161	Reactive groups: 0

Topological Properties
Globularity: 0.0457142	Sterimol/B1: 3.61328	Sterimol/B2: 3.62067	Sterimol/B3: 5.4317
Sterimol/B4: 6.95398	Sterimol/L: 17.1472

Surface and Volume Properties
Accessible surface: 627.035	Positive charged surface: 371.974	Negative charged surface: 255.061	Volume: 329.125
Hydrophobic surface: 580.075	Hydrophilic surface: 46.96

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.