MMsINC Database Search


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MMsINC code: MMs03439144

Type: Ionized
Formula: C₁₈H₂₄NO+

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C[NH2+]C(CC)C

InChI:

InChI=1/C18H23NO/c1-3-15(2)19-13-16-9-11-18(12-10-16)20-14-17-7-5-4-6-8-17/h4-12,15,19H,3,13-14H2,1-2H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8132 kcal/mol

Physical Properties
Molecular Weight: 270.396 g/mol	logS: -3.77546	SlogP: 3.6603	Reactive groups: 0

Topological Properties
Globularity: 0.0391658	Sterimol/B1: 2.30388	Sterimol/B2: 3.19456	Sterimol/B3: 3.77795
Sterimol/B4: 6.20935	Sterimol/L: 18.2897

Surface and Volume Properties
Accessible surface: 588.245	Positive charged surface: 388.57	Negative charged surface: 199.674	Volume: 302.25
Hydrophobic surface: 524.402	Hydrophilic surface: 63.843

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs03439143
PUBCHEM-ZINC05907283