MMsINC Database Search


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MMsINC code: MMs00119420

Type: Neutral
Formula: C₂₁H₂₈N₂O

SMILES:

O=C(NC(Cc1ccccc1)C)Cc1ccc(N(CC)CC)cc1

InChI:

InChI=1/C21H28N2O/c1-4-23(5-2)20-13-11-19(12-14-20)16-21(24)22-17(3)15-18-9-7-6-8-10-18/h6-14,17H,4-5,15-16H2,1-3H3,(H,22,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0681 kcal/mol

Physical Properties
Molecular Weight: 324.468 g/mol	logS: -4.33089	SlogP: 3.82264	Reactive groups: 0

Topological Properties
Globularity: 0.0796341	Sterimol/B1: 3.21094	Sterimol/B2: 3.98308	Sterimol/B3: 4.8233
Sterimol/B4: 6.53806	Sterimol/L: 16.3027

Surface and Volume Properties
Accessible surface: 645.028	Positive charged surface: 429.817	Negative charged surface: 215.211	Volume: 354.875
Hydrophobic surface: 538.429	Hydrophilic surface: 106.599

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.