MMsINC Database Search


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MMsINC code: MMs00145144

Type: Neutral
Formula: C₂₄H₂₃N₃O₂

SMILES:

O(CC)c1ccc(cc1)C(=O)N\N=C\c1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C24H23N3O2/c1-3-27-22-8-6-5-7-20(22)21-15-17(9-14-23(21)27)16-25-26-24(28)18-10-12-19(13-11-18)29-4-2/h5-16H,3-4H2,1-2H3,(H,26,28)/b25-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.639 kcal/mol

Physical Properties
Molecular Weight: 385.467 g/mol	logS: -6.27354	SlogP: 5.2434	Reactive groups: 0

Topological Properties
Globularity: 0.00647406	Sterimol/B1: 2.04544	Sterimol/B2: 2.38357	Sterimol/B3: 3.44559
Sterimol/B4: 8.31302	Sterimol/L: 22.5212

Surface and Volume Properties
Accessible surface: 701.521	Positive charged surface: 421.675	Negative charged surface: 269.944	Volume: 385.875
Hydrophobic surface: 575.406	Hydrophilic surface: 126.115

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.