MMsINC Database Search


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MMsINC code: MMs00428680

Type: Ionized
Formula: C₂₁H₂₃N₂O+

SMILES:

O(Cc1ccc(cc1)C)c1ccccc1C[NH2+]Cc1cccnc1

InChI:

InChI=1/C21H22N2O/c1-17-8-10-18(11-9-17)16-24-21-7-3-2-6-20(21)15-23-14-19-5-4-12-22-13-19/h2-13,23H,14-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5721 kcal/mol

Physical Properties
Molecular Weight: 319.428 g/mol	logS: -3.90295	SlogP: 4.03182	Reactive groups: 0

Topological Properties
Globularity: 0.130439	Sterimol/B1: 2.78655	Sterimol/B2: 3.20152	Sterimol/B3: 4.1641
Sterimol/B4: 8.07577	Sterimol/L: 14.7334

Surface and Volume Properties
Accessible surface: 567.695	Positive charged surface: 395.228	Negative charged surface: 172.468	Volume: 341.5
Hydrophobic surface: 536.251	Hydrophilic surface: 31.444

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

search links for this molecule:

Parent related molecule:

MMs00428679
ASINEX-ZINC04999702