MMsINC Database Search


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MMsINC code: MMs03160624

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(N1CCN(CC1)c1ccccc1)c1[nH]c2c(cc(cc2)C)c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.382 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -4.21235	SlogP: 3.43872	Reactive groups: 0

Topological Properties
Globularity: 0.0515704	Sterimol/B1: 2.50101	Sterimol/B2: 4.00606	Sterimol/B3: 4.54913
Sterimol/B4: 5.8719	Sterimol/L: 18.2798

Surface and Volume Properties
Accessible surface: 585.118	Positive charged surface: 360.849	Negative charged surface: 218.933	Volume: 319.375
Hydrophobic surface: 524.106	Hydrophilic surface: 61.012

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.