MMsINC Database Search


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MMsINC code: MMs00852507

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O=C(NCCn1c2c(cc1C)cccc2)Cc1cc(ccc1)C

InChI:

InChI=1/C20H22N2O/c1-15-6-5-7-17(12-15)14-20(23)21-10-11-22-16(2)13-18-8-3-4-9-19(18)22/h3-9,12-13H,10-11,14H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6894 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -4.35804	SlogP: 3.88341	Reactive groups: 0

Topological Properties
Globularity: 0.0607429	Sterimol/B1: 2.4471	Sterimol/B2: 3.81239	Sterimol/B3: 4.84073
Sterimol/B4: 6.57007	Sterimol/L: 17.2786

Surface and Volume Properties
Accessible surface: 610.097	Positive charged surface: 378.603	Negative charged surface: 225.852	Volume: 322.25
Hydrophobic surface: 562.338	Hydrophilic surface: 47.759

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.