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MMsINC code: MMs00704430

Type: Ionized
Formula: C₂₅H₂₇N₄O+

SMILES:

O=C1CCCc2nc(ncc12)N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H26N4O/c30-23-13-7-12-22-21(23)18-26-25(27-22)29-16-14-28(15-17-29)24(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,18,24H,7,12-17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8662 kcal/mol

Physical Properties
Molecular Weight: 399.518 g/mol	logS: -5.10042	SlogP: 2.58557	Reactive groups: 0

Topological Properties
Globularity: 0.0589526	Sterimol/B1: 2.45218	Sterimol/B2: 3.58473	Sterimol/B3: 4.00919
Sterimol/B4: 9.4099	Sterimol/L: 18.0227

Surface and Volume Properties
Accessible surface: 687.375	Positive charged surface: 490.442	Negative charged surface: 196.933	Volume: 407.625
Hydrophobic surface: 604.507	Hydrophilic surface: 82.868

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:

MMs00704429
CHEMBRIDGE-ZINC02208354