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MMsINC code: MMs03204064

Type: Neutral
Formula: C₂₄H₂₉N₃O₂

SMILES:

O(CCCN1CCN(CC1)c1cccc(C)c1C)c1cc2NC(=O)C=Cc2cc1

InChI:

InChI=1/C24H29N3O2/c1-18-5-3-6-23(19(18)2)27-14-12-26(13-15-27)11-4-16-29-21-9-7-20-8-10-24(28)25-22(20)17-21/h3,5-10,17H,4,11-16H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.774 kcal/mol

Physical Properties
Molecular Weight: 391.515 g/mol	logS: -4.87021	SlogP: 3.85984	Reactive groups: 0

Topological Properties
Globularity: 0.0324034	Sterimol/B1: 2.48162	Sterimol/B2: 3.77344	Sterimol/B3: 4.50198
Sterimol/B4: 5.17331	Sterimol/L: 23.1614

Surface and Volume Properties
Accessible surface: 706.334	Positive charged surface: 481.384	Negative charged surface: 224.95	Volume: 396.875
Hydrophobic surface: 613.338	Hydrophilic surface: 92.996

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

MMs03204065
PUBCHEM-ZINC05116306