MMsINC Database Search


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MMsINC code: MMs01156694

Type: Ionized
Formula: C₂₄H₂₃N₂O+

SMILES:

Oc1ccccc1C[NH2+]Cc1c2c(ccnc2)c(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C24H22N2O/c1-17-6-8-18(9-7-17)21-11-10-19(23-16-25-13-12-22(21)23)14-26-15-20-4-2-3-5-24(20)27/h2-13,16,26-27H,14-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5842 kcal/mol

Physical Properties
Molecular Weight: 355.461 g/mol	logS: -6.02698	SlogP: 4.71222	Reactive groups: 0

Topological Properties
Globularity: 0.0624667	Sterimol/B1: 3.33385	Sterimol/B2: 3.51476	Sterimol/B3: 4.30634
Sterimol/B4: 7.16054	Sterimol/L: 19.5612

Surface and Volume Properties
Accessible surface: 650.203	Positive charged surface: 430.58	Negative charged surface: 211.22	Volume: 369.25
Hydrophobic surface: 580.442	Hydrophilic surface: 69.761

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

search links for this molecule:

Parent related molecule:

MMs01156693
COMGENEX-ZINC04735688