MMsINC Database Search


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MMsINC code: MMs01394672

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(N1CCN(CC1)c1ccccc1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H21N3O/c24-20(14-16-15-21-19-9-5-4-8-18(16)19)23-12-10-22(11-13-23)17-6-2-1-3-7-17/h1-9,15,21H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.097 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -3.64698	SlogP: 3.05917	Reactive groups: 0

Topological Properties
Globularity: 0.0717405	Sterimol/B1: 3.11431	Sterimol/B2: 3.74904	Sterimol/B3: 4.4903
Sterimol/B4: 5.84182	Sterimol/L: 17.5977

Surface and Volume Properties
Accessible surface: 582.685	Positive charged surface: 370.722	Negative charged surface: 208.248	Volume: 322
Hydrophobic surface: 501.313	Hydrophilic surface: 81.372

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.