MMsINC Database Search


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MMsINC code: MMs02248408

Type: Neutral
Formula: C₁₈H₂₂N+

SMILES:

[NH3+]C(Cc1ccccc1)c1c2CCCCc2ccc1

InChI:

InChI=1/C18H21N/c19-18(13-14-7-2-1-3-8-14)17-12-6-10-15-9-4-5-11-16(15)17/h1-3,6-8,10,12,18H,4-5,9,11,13,19H2/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2414 kcal/mol

Physical Properties
Molecular Weight: 252.381 g/mol	logS: -4.73102	SlogP: 3.18651	Reactive groups: 0

Topological Properties
Globularity: 0.0623888	Sterimol/B1: 3.12359	Sterimol/B2: 3.69627	Sterimol/B3: 3.74347
Sterimol/B4: 6.46123	Sterimol/L: 14.6782

Surface and Volume Properties
Accessible surface: 504.37	Positive charged surface: 344.107	Negative charged surface: 160.264	Volume: 279.5
Hydrophobic surface: 455.335	Hydrophilic surface: 49.035

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

MMs02248409
NCID-ZINC01594040