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MMsINC code: MMs01183952

Type: Ionized
Formula: C₂₄H₃₅N₄O₂+

SMILES:

O1CC[NH+](CC1)CCN(C(=O)C1CCCC1)Cc1nccn1Cc1ccc(cc1)C

InChI:

InChI=1/C24H34N4O2/c1-20-6-8-21(9-7-20)18-27-11-10-25-23(27)19-28(24(29)22-4-2-3-5-22)13-12-26-14-16-30-17-15-26/h6-11,22H,2-5,12-19H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8382 kcal/mol

Physical Properties
Molecular Weight: 411.57 g/mol	logS: -3.50117	SlogP: 2.20652	Reactive groups: 0

Topological Properties
Globularity: 0.191064	Sterimol/B1: 2.99233	Sterimol/B2: 3.74626	Sterimol/B3: 5.74043
Sterimol/B4: 8.65794	Sterimol/L: 15.1263

Surface and Volume Properties
Accessible surface: 648.497	Positive charged surface: 521.196	Negative charged surface: 127.301	Volume: 431.375
Hydrophobic surface: 588.767	Hydrophilic surface: 59.73

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01183951
COMGENEX-ZINC06688899