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MMsINC code: MMs01194534

Type: Ionized
Formula: C₂₃H₃₅N₄O₂+

SMILES:

O1CC[NH+](CC1)CCN(Cc1nccn1Cc1c(cc(cc1C)C)C)C(=O)CC

InChI:

InChI=1/C23H34N4O2/c1-5-23(28)27(9-8-25-10-12-29-13-11-25)17-22-24-6-7-26(22)16-21-19(3)14-18(2)15-20(21)4/h6-7,14-15H,5,8-13,16-17H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7001 kcal/mol

Physical Properties
Molecular Weight: 399.559 g/mol	logS: -3.31884	SlogP: 2.04316	Reactive groups: 0

Topological Properties
Globularity: 0.100157	Sterimol/B1: 2.53042	Sterimol/B2: 4.007	Sterimol/B3: 4.59408
Sterimol/B4: 11.1736	Sterimol/L: 16.4654

Surface and Volume Properties
Accessible surface: 717.944	Positive charged surface: 550.107	Negative charged surface: 167.836	Volume: 423.5
Hydrophobic surface: 615.975	Hydrophilic surface: 101.969

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:

MMs01194533
COMGENEX-ZINC06723790