MMsINC Database Search


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MMsINC code: MMs02638974

Type: Neutral
Formula: C₂₀H₂₆N₂O

SMILES:

O\N=C/1\CCCc2c\1n(c1c2cc(cc1)C1CCCCC1)CC

InChI:

InChI=1/C20H26N2O/c1-2-22-19-12-11-15(14-7-4-3-5-8-14)13-17(19)16-9-6-10-18(21-23)20(16)22/h11-14,23H,2-10H2,1H3/b21-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6592 kcal/mol

Physical Properties
Molecular Weight: 310.441 g/mol	logS: -5.38459	SlogP: 5.48987	Reactive groups: 0

Topological Properties
Globularity: 0.0588183	Sterimol/B1: 2.42952	Sterimol/B2: 2.80379	Sterimol/B3: 4.39301
Sterimol/B4: 8.37128	Sterimol/L: 17.0441

Surface and Volume Properties
Accessible surface: 577.477	Positive charged surface: 424.675	Negative charged surface: 147.12	Volume: 325.125
Hydrophobic surface: 485.413	Hydrophilic surface: 92.064

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.