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MMsINC code: MMs01030542

Type: Neutral
Formula: C₂₃H₂₇N₃O₂

SMILES:

OC(=O)c1n(c2c(cccc2)c1CNCCCN1CCc2c(C1)cccc2)C

InChI:

InChI=1/C23H27N3O2/c1-25-21-10-5-4-9-19(21)20(22(25)23(27)28)15-24-12-6-13-26-14-11-17-7-2-3-8-18(17)16-26/h2-5,7-10,24H,6,11-16H2,1H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9704 kcal/mol

Physical Properties
Molecular Weight: 377.488 g/mol	logS: -3.48304	SlogP: 4.30647	Reactive groups: 0

Topological Properties
Globularity: 0.0795067	Sterimol/B1: 3.14404	Sterimol/B2: 3.78124	Sterimol/B3: 4.36057
Sterimol/B4: 7.595	Sterimol/L: 18.5298

Surface and Volume Properties
Accessible surface: 684.983	Positive charged surface: 481.16	Negative charged surface: 199.352	Volume: 383.375
Hydrophobic surface: 579.131	Hydrophilic surface: 105.852

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01030543
CHEMDIV-ZINC06803391