MMsINC Database Search


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MMsINC code: MMs01180161

Type: Neutral
Formula: C₁₉H₂₅N₃O

SMILES:

O=C(N(Cc1ccccc1C)C1CCCCC1)c1n(cnc1)C

InChI:

InChI=1/C19H25N3O/c1-15-8-6-7-9-16(15)13-22(17-10-4-3-5-11-17)19(23)18-12-20-14-21(18)2/h6-9,12,14,17H,3-5,10-11,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4839.18 kcal/mol

Physical Properties
Molecular Weight: 311.429 g/mol	logS: -3.78913	SlogP: 4.32922	Reactive groups: 0

Topological Properties
Globularity: 0.166936	Sterimol/B1: 3.43261	Sterimol/B2: 3.76348	Sterimol/B3: 4.24847
Sterimol/B4: 6.59509	Sterimol/L: 12.5645

Surface and Volume Properties
Accessible surface: 499.182	Positive charged surface: 353.679	Negative charged surface: 145.503	Volume: 295.5
Hydrophobic surface: 456.082	Hydrophilic surface: 43.1

Pharmacophoric Properties
Hydrogen bond donors: 0	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.