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MMsINC code: MMs03788821

Type: Ionized
Formula: C₂₁H₂₄N₃O+

SMILES:

O(C)c1ccccc1C([NH+]1CCNCC1)c1cc2c(cc1)cncc2

InChI:

InChI=1/C21H23N3O/c1-25-20-5-3-2-4-19(20)21(24-12-10-22-11-13-24)17-6-7-18-15-23-9-8-16(18)14-17/h2-9,14-15,21-22H,10-13H2,1H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.369 kcal/mol

Physical Properties
Molecular Weight: 334.443 g/mol	logS: -3.58574	SlogP: 1.9164	Reactive groups: 0

Topological Properties
Globularity: 0.292374	Sterimol/B1: 2.36284	Sterimol/B2: 2.45936	Sterimol/B3: 7.1276
Sterimol/B4: 9.72811	Sterimol/L: 14.1391

Surface and Volume Properties
Accessible surface: 596.546	Positive charged surface: 457.467	Negative charged surface: 128.828	Volume: 345.75
Hydrophobic surface: 536.955	Hydrophilic surface: 59.591

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:

MMs03788820
PUBCHEM-ZINC06545353