MMsINC Database Search


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MMsINC code: MMs03237445

Type: Neutral
Formula: C₁₆H₁₉N

SMILES:

N(CCc1ccccc1)(CC)c1ccccc1

InChI:

InChI=1/C16H19N/c1-2-17(16-11-7-4-8-12-16)14-13-15-9-5-3-6-10-15/h3-12H,2,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0343 kcal/mol

Physical Properties
Molecular Weight: 225.335 g/mol	logS: -3.46887	SlogP: 3.75557	Reactive groups: 0

Topological Properties
Globularity: 0.0515329	Sterimol/B1: 2.20624	Sterimol/B2: 2.49071	Sterimol/B3: 3.93553
Sterimol/B4: 7.94633	Sterimol/L: 14.4337

Surface and Volume Properties
Accessible surface: 479.604	Positive charged surface: 288.049	Negative charged surface: 191.555	Volume: 253.125
Hydrophobic surface: 445.032	Hydrophilic surface: 34.572

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.