MMsINC Database Search


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MMsINC code: MMs00093409

Type: Neutral
Formula: C₁₇H₂₃N₂+

SMILES:

[NH2+]1C2CCCc3c2n(CC1)c1c3cc(cc1)C(C)C

InChI:

InChI=1/C17H22N2/c1-11(2)12-6-7-16-14(10-12)13-4-3-5-15-17(13)19(16)9-8-18-15/h6-7,10-11,15,18H,3-5,8-9H2,1-2H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4125 kcal/mol

Physical Properties
Molecular Weight: 255.385 g/mol	logS: -3.67843	SlogP: 3.08097	Reactive groups: 0

Topological Properties
Globularity: 0.0651688	Sterimol/B1: 2.36829	Sterimol/B2: 4.75849	Sterimol/B3: 4.92607
Sterimol/B4: 4.98132	Sterimol/L: 13.761

Surface and Volume Properties
Accessible surface: 499.993	Positive charged surface: 393.533	Negative charged surface: 100.931	Volume: 274.375
Hydrophobic surface: 416.37	Hydrophilic surface: 83.623

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

MMs00093410
ASINEX-ZINC00213041