MMsINC Database Search


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MMsINC code: MMs01963999

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(NCCc1[nH]c(nc1)-c1ccccc1)Cc1cc(ccc1)C

InChI:

InChI=1/C20H21N3O/c1-15-6-5-7-16(12-15)13-19(24)21-11-10-18-14-22-20(23-18)17-8-3-2-4-9-17/h2-9,12,14H,10-11,13H2,1H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5375 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -5.33857	SlogP: 3.28646	Reactive groups: 0

Topological Properties
Globularity: 0.0572034	Sterimol/B1: 2.39065	Sterimol/B2: 3.72822	Sterimol/B3: 5.6809
Sterimol/B4: 5.71076	Sterimol/L: 20.0865

Surface and Volume Properties
Accessible surface: 635.484	Positive charged surface: 418.974	Negative charged surface: 216.51	Volume: 328.5
Hydrophobic surface: 563.196	Hydrophilic surface: 72.288

Pharmacophoric Properties
Hydrogen bond donors: 3	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.