MMsINC Database Search


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MMsINC code: MMs03460601

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(NCCN(C)C)c1c2nc(ccc2ccc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5289 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -4.41262	SlogP: 3.1932	Reactive groups: 0

Topological Properties
Globularity: 0.0159726	Sterimol/B1: 2.43358	Sterimol/B2: 3.82319	Sterimol/B3: 5.34223
Sterimol/B4: 7.42122	Sterimol/L: 17.2437

Surface and Volume Properties
Accessible surface: 603.961	Positive charged surface: 398.611	Negative charged surface: 193.146	Volume: 326.875
Hydrophobic surface: 551.588	Hydrophilic surface: 52.373

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

MMs03460602
PUBCHEM-ZINC05957842