MMsINC Database Search


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MMsINC code: MMs00267378

Type: Neutral
Formula: C₂₁H₂₆N₂O

SMILES:

O=C(N(C1CC(Nc2c1cccc2)C)c1ccccc1)CCCC

InChI:

InChI=1/C21H26N2O/c1-3-4-14-21(24)23(17-10-6-5-7-11-17)20-15-16(2)22-19-13-9-8-12-18(19)20/h5-13,16,20,22H,3-4,14-15H2,1-2H3/t16-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8541 kcal/mol

Physical Properties
Molecular Weight: 322.452 g/mol	logS: -4.96273	SlogP: 5.2507	Reactive groups: 0

Topological Properties
Globularity: 0.36129	Sterimol/B1: 2.03769	Sterimol/B2: 4.80734	Sterimol/B3: 6.10978
Sterimol/B4: 10.0889	Sterimol/L: 13.7138

Surface and Volume Properties
Accessible surface: 604.813	Positive charged surface: 400.769	Negative charged surface: 204.044	Volume: 340.375
Hydrophobic surface: 532.219	Hydrophilic surface: 72.594

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

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.