MMsINC Database Search


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MMsINC code: MMs02544810

Type: Neutral
Formula: C₁₄H₁₅N

SMILES:

Nc1ccc(cc1)-c1cc(C)c(cc1)C

InChI:

InChI=1/C14H15N/c1-10-3-4-13(9-11(10)2)12-5-7-14(15)8-6-12/h3-9H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6561 kcal/mol

Physical Properties
Molecular Weight: 197.281 g/mol	logS: -4.47998	SlogP: 3.55264	Reactive groups: 0

Topological Properties
Globularity: 0.00913255	Sterimol/B1: 2.10362	Sterimol/B2: 2.51224	Sterimol/B3: 3.43884
Sterimol/B4: 4.93545	Sterimol/L: 13.7876

Surface and Volume Properties
Accessible surface: 434.506	Positive charged surface: 243.588	Negative charged surface: 180.298	Volume: 216.375
Hydrophobic surface: 372.271	Hydrophilic surface: 62.235

Pharmacophoric Properties
Hydrogen bond donors: 1	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.