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MMsINC code: MMs00356553

Type: Ionized
Formula: C₂₁H₂₅N₄O+

SMILES:

O=C(Nc1ccccc1)C[NH+]1CCC(n2c3c(nc2C)cccc3)CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1984 kcal/mol

Physical Properties
Molecular Weight: 349.458 g/mol	logS: -4.11319	SlogP: 2.29872	Reactive groups: 0

Topological Properties
Globularity: 0.0468617	Sterimol/B1: 2.12058	Sterimol/B2: 2.62707	Sterimol/B3: 4.95491
Sterimol/B4: 8.32985	Sterimol/L: 18.4656

Surface and Volume Properties
Accessible surface: 627.169	Positive charged surface: 409.571	Negative charged surface: 217.598	Volume: 357.375
Hydrophobic surface: 549.652	Hydrophilic surface: 77.517

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:

MMs00356552
ASINEX-ZINC04618634