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LOPAC-ZINC00598386

MMsINC code: MMs02125414

Type: Ionized
Formula: C₂₅H₃₅N₄O₂+

SMILES:

O(C)c1ccccc1N1CC[NH+](CC1)CCN(C(=O)C1CCCCC1)c1ncccc1

InChI:

InChI=1/C25H34N4O2/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.754 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 423.581 g/mol	logS: -4.18309	SlogP: 2.4086	Reactive groups: 0

Topological Properties
Globularity: 0.0394855	Sterimol/B1: 2.41481	Sterimol/B2: 2.75724	Sterimol/B3: 4.31274
Sterimol/B4: 10.1139	Sterimol/L: 18.9572

Surface and Volume Properties
Accessible surface: 734.385	Positive charged surface: 584.379	Negative charged surface: 150.007	Volume: 440
Hydrophobic surface: 684.03	Hydrophilic surface: 50.355

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:

MMs02125413
LOPAC-ZINC00598386