MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00105111

Type: Neutral
Formula: C₂₁H₂₁N₃O

SMILES:

O=C(N1CCN(CC1)Cc1cc2c(cc1)cccc2)c1cccnc1

InChI:

InChI=1/C21H21N3O/c25-21(20-6-3-9-22-15-20)24-12-10-23(11-13-24)16-17-7-8-18-4-1-2-5-19(18)14-17/h1-9,14-15H,10-13,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.561 kcal/mol

Physical Properties
Molecular Weight: 331.419 g/mol	logS: -3.85939	SlogP: 3.4592	Reactive groups: 0

Topological Properties
Globularity: 0.0779825	Sterimol/B1: 2.95608	Sterimol/B2: 3.58276	Sterimol/B3: 4.48137
Sterimol/B4: 6.95002	Sterimol/L: 16.9033

Surface and Volume Properties
Accessible surface: 595.164	Positive charged surface: 395.292	Negative charged surface: 188.932	Volume: 330.5
Hydrophobic surface: 538.888	Hydrophilic surface: 56.276

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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:

Ions/Tautomers related molecules

MMs00105112
ASINEX-ZINC00273104