MMsINC Database Search


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MMsINC code: MMs03585642

Type: Neutral
Formula: C₂₄H₂₀N₃O+

SMILES:

O=C(\[N+](=C\1/NC=CC=C/1)\c1ncccc1)c1ccc(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C24H19N3O/c1-18-8-10-19(11-9-18)20-12-14-21(15-13-20)24(28)27(22-6-2-4-16-25-22)23-7-3-5-17-26-23/h2-17H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.21 kcal/mol

Physical Properties
Molecular Weight: 366.444 g/mol	logS: -6.58722	SlogP: 4.61302	Reactive groups: 0

Topological Properties
Globularity: 0.0233655	Sterimol/B1: 2.89486	Sterimol/B2: 4.13264	Sterimol/B3: 4.84304
Sterimol/B4: 5.62406	Sterimol/L: 19.3275

Surface and Volume Properties
Accessible surface: 625.907	Positive charged surface: 363.053	Negative charged surface: 252.44	Volume: 359.75
Hydrophobic surface: 581.441	Hydrophilic surface: 44.466

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules: no related molecules available.