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MMsINC code: MMs01672645

Type: Ionized
Formula: C₁₉H₂₅N₆O₂+

SMILES:

O=C(N(C)C)c1ccc(NC(=O)C[NH+]2CCN(CC2)c2ncccn2)cc1

InChI:

InChI=1/C19H24N6O2/c1-23(2)18(27)15-4-6-16(7-5-15)22-17(26)14-24-10-12-25(13-11-24)19-20-8-3-9-21-19/h3-9H,10-14H2,1-2H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1992 kcal/mol

Physical Properties
Molecular Weight: 369.449 g/mol	logS: -2.8758	SlogP: -0.478	Reactive groups: 0

Topological Properties
Globularity: 0.0329181	Sterimol/B1: 3.49084	Sterimol/B2: 4.08911	Sterimol/B3: 4.12761
Sterimol/B4: 5.07635	Sterimol/L: 22.1612

Surface and Volume Properties
Accessible surface: 672.538	Positive charged surface: 541.142	Negative charged surface: 131.396	Volume: 363
Hydrophobic surface: 544.183	Hydrophilic surface: 128.355

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01672644
ENAMINE-ZINC06552836