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MMsINC code: MMs01059845

Type: Ionized
Formula: C₂₄H₃₀N₃O+

SMILES:

O=C(NC1CC[NH+](CC1)Cc1ccccc1)c1cc2c(n(C)c(C)c2C)cc1

InChI:

InChI=1/C24H29N3O/c1-17-18(2)26(3)23-10-9-20(15-22(17)23)24(28)25-21-11-13-27(14-12-21)16-19-7-5-4-6-8-19/h4-10,15,21H,11-14,16H2,1-3H3,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9782 kcal/mol

Physical Properties
Molecular Weight: 376.524 g/mol	logS: -4.38256	SlogP: 3.39804	Reactive groups: 0

Topological Properties
Globularity: 0.0456156	Sterimol/B1: 2.06221	Sterimol/B2: 3.57976	Sterimol/B3: 5.1261
Sterimol/B4: 7.11852	Sterimol/L: 20.5828

Surface and Volume Properties
Accessible surface: 694.142	Positive charged surface: 478.48	Negative charged surface: 210.795	Volume: 400.375
Hydrophobic surface: 630.679	Hydrophilic surface: 63.463

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01059844
CHEMDIV-ZINC06910934