MMsINC Database Search


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MMsINC code: MMs02385997

Type: Ionized
Formula: C₂₁H₂₂NO+

SMILES:

OC(C([NH2+]Cc1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H21NO/c23-21(19-14-8-3-9-15-19)20(18-12-6-2-7-13-18)22-16-17-10-4-1-5-11-17/h1-15,20-23H,16H2/p+1/t20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4252 kcal/mol

Physical Properties
Molecular Weight: 304.413 g/mol	logS: -4.43425	SlogP: 3.6823	Reactive groups: 0

Topological Properties
Globularity: 0.192186	Sterimol/B1: 3.69543	Sterimol/B2: 4.16422	Sterimol/B3: 5.07393
Sterimol/B4: 8.88199	Sterimol/L: 13.8401

Surface and Volume Properties
Accessible surface: 592.322	Positive charged surface: 349.399	Negative charged surface: 242.923	Volume: 328.375
Hydrophobic surface: 555.643	Hydrophilic surface: 36.679

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02385996
NCID-ZINC04416103