MMsINC Database Search


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MMsINC code: MMs01304859

Type: Neutral
Formula: C₂₁H₂₆N₂O

SMILES:

O=C(N(Cc1ccccc1)C)NC(C)(C)c1cc(ccc1)C(C)=C

InChI:

InChI=1/C21H26N2O/c1-16(2)18-12-9-13-19(14-18)21(3,4)22-20(24)23(5)15-17-10-7-6-8-11-17/h6-14H,1,15H2,2-5H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8077 kcal/mol

Physical Properties
Molecular Weight: 322.452 g/mol	logS: -5.11565	SlogP: 5.3743	Reactive groups: 0

Topological Properties
Globularity: 0.134162	Sterimol/B1: 2.6114	Sterimol/B2: 2.89743	Sterimol/B3: 5.70885
Sterimol/B4: 7.98752	Sterimol/L: 15.1206

Surface and Volume Properties
Accessible surface: 609.785	Positive charged surface: 395.152	Negative charged surface: 214.632	Volume: 350.25
Hydrophobic surface: 526.205	Hydrophilic surface: 83.58

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