MMsINC Database Search


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MMsINC code: MMs00772946

Type: Ionized
Formula: C₂₂H₂₄N₃O+

SMILES:

O=C(N1CC[NH+](CC1)C)c1cc(nc2c1cccc2)-c1cc(ccc1)C

InChI:

InChI=1/C22H23N3O/c1-16-6-5-7-17(14-16)21-15-19(18-8-3-4-9-20(18)23-21)22(26)25-12-10-24(2)11-13-25/h3-9,14-15H,10-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.414 kcal/mol

Physical Properties
Molecular Weight: 346.454 g/mol	logS: -4.905	SlogP: 2.18072	Reactive groups: 0

Topological Properties
Globularity: 0.0751913	Sterimol/B1: 3.75347	Sterimol/B2: 4.72045	Sterimol/B3: 5.12101
Sterimol/B4: 7.30939	Sterimol/L: 17.3593

Surface and Volume Properties
Accessible surface: 623.381	Positive charged surface: 430.787	Negative charged surface: 185.418	Volume: 355.75
Hydrophobic surface: 532.26	Hydrophilic surface: 91.121

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00772945
CHEMBRIDGE-ZINC04611812