MMsINC Database Search


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MMsINC code: MMs00447081

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O=C1N(CC(=O)N2C1Cc1c([nH]c3c1cccc3)C2C)CC(C)C

InChI:

InChI=1/C19H23N3O2/c1-11(2)9-21-10-17(23)22-12(3)18-14(8-16(22)19(21)24)13-6-4-5-7-15(13)20-18/h4-7,11-12,16,20H,8-10H2,1-3H3/t12-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.457 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -3.32509	SlogP: 2.57587	Reactive groups: 0

Topological Properties
Globularity: 0.0556723	Sterimol/B1: 2.22342	Sterimol/B2: 3.51487	Sterimol/B3: 3.81702
Sterimol/B4: 8.05347	Sterimol/L: 17.0965

Surface and Volume Properties
Accessible surface: 551.242	Positive charged surface: 371.96	Negative charged surface: 173.823	Volume: 317.375
Hydrophobic surface: 430.355	Hydrophilic surface: 120.887

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.