MMsINC Database Search


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MMsINC code: MMs02683475

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(NC(c1cc(C)c(cc1)C)c1ccccc1)N

InChI:

InChI=1/C16H18N2O/c1-11-8-9-14(10-12(11)2)15(18-16(17)19)13-6-4-3-5-7-13/h3-10,15H,1-2H3,(H3,17,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8711 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -4.19396	SlogP: 3.15664	Reactive groups: 0

Topological Properties
Globularity: 0.251364	Sterimol/B1: 2.86417	Sterimol/B2: 4.14204	Sterimol/B3: 5.06079
Sterimol/B4: 6.94781	Sterimol/L: 12.2826

Surface and Volume Properties
Accessible surface: 502.836	Positive charged surface: 305.241	Negative charged surface: 197.595	Volume: 264.125
Hydrophobic surface: 386.803	Hydrophilic surface: 116.033

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.