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MMsINC code: MMs02364359

Type: Ionized
Formula: C₂₃H₃₁N₄O+

SMILES:

Oc1ccc(Nc2cc(nc3c2cc(N(C)C)cc3)C)cc1C[NH+](CC)CC

InChI:

InChI=1/C23H30N4O/c1-6-27(7-2)15-17-13-18(8-11-23(17)28)25-22-12-16(3)24-21-10-9-19(26(4)5)14-20(21)22/h8-14,28H,6-7,15H2,1-5H3,(H,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7939 kcal/mol

Physical Properties
Molecular Weight: 379.528 g/mol	logS: -3.97407	SlogP: 3.74952	Reactive groups: 0

Topological Properties
Globularity: 0.0585543	Sterimol/B1: 2.53995	Sterimol/B2: 4.775	Sterimol/B3: 6.14271
Sterimol/B4: 7.11341	Sterimol/L: 17.5449

Surface and Volume Properties
Accessible surface: 709.362	Positive charged surface: 540.335	Negative charged surface: 163.845	Volume: 404.75
Hydrophobic surface: 599.341	Hydrophilic surface: 110.021

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02364358
NCID-ZINC01755462