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MMsINC code: MMs01121050

Type: Ionized
Formula: C₂₁H₂₅N₄O+

SMILES:

O=C1N(Cc2ccccc2)C(=Nc2c1cccc2)C([NH+]1CCNCC1)C

InChI:

InChI=1/C21H24N4O/c1-16(24-13-11-22-12-14-24)20-23-19-10-6-5-9-18(19)21(26)25(20)15-17-7-3-2-4-8-17/h2-10,16,22H,11-15H2,1H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5696 kcal/mol

Physical Properties
Molecular Weight: 349.458 g/mol	logS: -3.96985	SlogP: 1.5156	Reactive groups: 0

Topological Properties
Globularity: 0.304704	Sterimol/B1: 2.1391	Sterimol/B2: 4.43469	Sterimol/B3: 6.89372
Sterimol/B4: 7.14603	Sterimol/L: 13.3563

Surface and Volume Properties
Accessible surface: 594.205	Positive charged surface: 410.605	Negative charged surface: 183.6	Volume: 358.5
Hydrophobic surface: 505.556	Hydrophilic surface: 88.649

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01121049
COMGENEX-ZINC00252409