MMsINC Database Search


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MMsINC code: MMs03460574

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(NCCN(C)C)c1c2ncccc2c(cc1)-c1ccccc1

InChI:

InChI=1/C20H21N3O/c1-23(2)14-13-22-20(24)18-11-10-16(15-7-4-3-5-8-15)17-9-6-12-21-19(17)18/h3-12H,13-14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.754 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -4.44382	SlogP: 3.1932	Reactive groups: 0

Topological Properties
Globularity: 0.0267193	Sterimol/B1: 2.46831	Sterimol/B2: 3.26329	Sterimol/B3: 3.89333
Sterimol/B4: 7.57252	Sterimol/L: 18.7071

Surface and Volume Properties
Accessible surface: 602.41	Positive charged surface: 425.398	Negative charged surface: 167.69	Volume: 326.25
Hydrophobic surface: 548.093	Hydrophilic surface: 54.317

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs03460575
PUBCHEM-ZINC05957823