MMsINC Database Search


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MMsINC code: MMs01247692

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O=C(NC(Cc1ccccc1)C(=O)N1CCCCC1)c1ccccc1

InChI:

InChI=1/C21H24N2O2/c24-20(18-12-6-2-7-13-18)22-19(16-17-10-4-1-5-11-17)21(25)23-14-8-3-9-15-23/h1-2,4-7,10-13,19H,3,8-9,14-16H2,(H,22,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9746 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -4.18111	SlogP: 3.04017	Reactive groups: 0

Topological Properties
Globularity: 0.100581	Sterimol/B1: 2.48324	Sterimol/B2: 3.52109	Sterimol/B3: 3.9146
Sterimol/B4: 9.3016	Sterimol/L: 15.0747

Surface and Volume Properties
Accessible surface: 588.641	Positive charged surface: 380.39	Negative charged surface: 208.252	Volume: 339.5
Hydrophobic surface: 540.936	Hydrophilic surface: 47.705

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.