MMsINC Database Search


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MMsINC code: MMs00059588

Type: Neutral
Formula: C₁₉H₂₄N₂O

SMILES:

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

InChI:

InChI=1/C19H24N2O/c1-21-18-11-10-14(13-6-3-2-4-7-13)12-16(18)15-8-5-9-17(20-22)19(15)21/h10-13,22H,2-9H2,1H3/b20-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0791 kcal/mol

Physical Properties
Molecular Weight: 296.414 g/mol	logS: -5.05738	SlogP: 5.09977	Reactive groups: 0

Topological Properties
Globularity: 0.0519994	Sterimol/B1: 2.18375	Sterimol/B2: 3.61954	Sterimol/B3: 3.65317
Sterimol/B4: 7.65421	Sterimol/L: 16.9759

Surface and Volume Properties
Accessible surface: 547.137	Positive charged surface: 412.012	Negative charged surface: 129.564	Volume: 309.75
Hydrophobic surface: 472.513	Hydrophilic surface: 74.624

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.