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MMsINC code: MMs01183987

Type: Ionized
Formula: C₂₃H₃₅N₄O₂+

SMILES:

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

InChI:

InChI=1/C23H34N4O2/c1-19(2)16-23(28)27(11-10-25-12-14-29-15-13-25)18-22-24-8-9-26(22)17-21-6-4-20(3)5-7-21/h4-9,19H,10-18H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1429 kcal/mol

Physical Properties
Molecular Weight: 399.559 g/mol	logS: -3.40144	SlogP: 2.06242	Reactive groups: 0

Topological Properties
Globularity: 0.190468	Sterimol/B1: 2.43692	Sterimol/B2: 2.46647	Sterimol/B3: 8.43158
Sterimol/B4: 11.4866	Sterimol/L: 16.883

Surface and Volume Properties
Accessible surface: 737.274	Positive charged surface: 565.788	Negative charged surface: 171.486	Volume: 425.625
Hydrophobic surface: 610.332	Hydrophilic surface: 126.942

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:

MMs01183986
COMGENEX-ZINC06688923