MMsINC Database Search


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MMsINC code: MMs00463873

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O=C1N(CC(=O)NC1Cc1c2c([nH]c1)cccc2)CCc1ccccc1

InChI:

InChI=1/C21H21N3O2/c25-20-14-24(11-10-15-6-2-1-3-7-15)21(26)19(23-20)12-16-13-22-18-9-5-4-8-17(16)18/h1-9,13,19,22H,10-12,14H2,(H,23,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.476 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -3.92717	SlogP: 2.28004	Reactive groups: 0

Topological Properties
Globularity: 0.0297537	Sterimol/B1: 2.64093	Sterimol/B2: 3.60445	Sterimol/B3: 4.34865
Sterimol/B4: 5.22951	Sterimol/L: 19.1659

Surface and Volume Properties
Accessible surface: 606.025	Positive charged surface: 361.961	Negative charged surface: 241	Volume: 340.5
Hydrophobic surface: 483.579	Hydrophilic surface: 122.446

Pharmacophoric Properties
Hydrogen bond donors: 2	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.