MMsINC Database Search


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MMsINC code: MMs00297458

Type: Ionized
Formula: C₁₇H₁₇N₂O+

SMILES:

Oc1ccc(cc1)C1[NH2+]CCc2c1[nH]c1c2cccc1

InChI:

InChI=1/C17H16N2O/c20-12-7-5-11(6-8-12)16-17-14(9-10-18-16)13-3-1-2-4-15(13)19-17/h1-8,16,18-20H,9-10H2/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4487 kcal/mol

Physical Properties
Molecular Weight: 265.336 g/mol	logS: -3.13363	SlogP: 2.17787	Reactive groups: 0

Topological Properties
Globularity: 0.0997921	Sterimol/B1: 3.57881	Sterimol/B2: 3.64365	Sterimol/B3: 3.88648
Sterimol/B4: 6.82108	Sterimol/L: 14.6306

Surface and Volume Properties
Accessible surface: 494.912	Positive charged surface: 325.484	Negative charged surface: 163.835	Volume: 267.375
Hydrophobic surface: 391.619	Hydrophilic surface: 103.293

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00297457
ASINEX-ZINC04029202