MMsINC Database Search


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MMsINC code: MMs00919595

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

Oc1ccccc1CNc1cc2ncn(c2cc1)CCCC

InChI:

InChI=1/C18H21N3O/c1-2-3-10-21-13-20-16-11-15(8-9-17(16)21)19-12-14-6-4-5-7-18(14)22/h4-9,11,13,19,22H,2-3,10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3956 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -3.9452	SlogP: 4.6869	Reactive groups: 0

Topological Properties
Globularity: 0.0504026	Sterimol/B1: 2.22396	Sterimol/B2: 3.16868	Sterimol/B3: 4.07247
Sterimol/B4: 6.77717	Sterimol/L: 18.5889

Surface and Volume Properties
Accessible surface: 576.311	Positive charged surface: 389.729	Negative charged surface: 186.583	Volume: 305.625
Hydrophobic surface: 465.184	Hydrophilic surface: 111.127

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.