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MMsINC code: MMs02497955

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O=C(NCCN(CC)CC)c1c2nc3c(cc2ccc1)cccc3

InChI:

InChI=1/C20H23N3O/c1-3-23(4-2)13-12-21-20(24)17-10-7-9-16-14-15-8-5-6-11-18(15)22-19(16)17/h5-11,14H,3-4,12-13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7825 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -4.51854	SlogP: 3.4596	Reactive groups: 0

Topological Properties
Globularity: 0.033625	Sterimol/B1: 2.641	Sterimol/B2: 3.14575	Sterimol/B3: 4.77645
Sterimol/B4: 8.215	Sterimol/L: 17.6257

Surface and Volume Properties
Accessible surface: 617.729	Positive charged surface: 400	Negative charged surface: 207.656	Volume: 332.75
Hydrophobic surface: 514.977	Hydrophilic surface: 102.752

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

MMs02497956
NCID-ZINC05807612