MMsINC Database Search


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MMsINC code: MMs01794051

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O=C1N(CC(=O)N2C1Cc1c([nH]c3c1cccc3)C2)CCCC

InChI:

InChI=1/C18H21N3O2/c1-2-3-8-20-11-17(22)21-10-15-13(9-16(21)18(20)23)12-6-4-5-7-14(12)19-15/h4-7,16,19H,2-3,8-11H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1229 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -3.31133	SlogP: 2.32987	Reactive groups: 0

Topological Properties
Globularity: 0.0511564	Sterimol/B1: 2.52573	Sterimol/B2: 3.03521	Sterimol/B3: 4.66456
Sterimol/B4: 7.23694	Sterimol/L: 16.7311

Surface and Volume Properties
Accessible surface: 556.407	Positive charged surface: 379.19	Negative charged surface: 172.023	Volume: 301.625
Hydrophobic surface: 424.398	Hydrophilic surface: 132.009

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

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.