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MMsINC code: MMs01088782

Type: Ionized
Formula: C₁₉H₂₇N₄O+

SMILES:

O=C(Nc1cc(nc2c1cccc2)N(C)C)C[NH2+]C1CCCCC1

InChI:

InChI=1/C19H26N4O/c1-23(2)18-12-17(15-10-6-7-11-16(15)21-18)22-19(24)13-20-14-8-4-3-5-9-14/h6-7,10-12,14,20H,3-5,8-9,13H2,1-2H3,(H,21,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9519 kcal/mol

Physical Properties
Molecular Weight: 327.452 g/mol	logS: -3.62787	SlogP: 2.1354	Reactive groups: 0

Topological Properties
Globularity: 0.0169295	Sterimol/B1: 2.42997	Sterimol/B2: 2.87551	Sterimol/B3: 3.03335
Sterimol/B4: 10.0363	Sterimol/L: 17.477

Surface and Volume Properties
Accessible surface: 626.011	Positive charged surface: 491.547	Negative charged surface: 128.887	Volume: 341.75
Hydrophobic surface: 551.467	Hydrophilic surface: 74.544

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01088781
CHEMSTAR-ZINC04018671