MMsINC Database Search


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MMsINC code: MMs00653503

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O(CC(O)Cn1c2cc(C)c(cc2nc1)C)c1ccc(N)cc1

InChI:

InChI=1/C18H21N3O2/c1-12-7-17-18(8-13(12)2)21(11-20-17)9-15(22)10-23-16-5-3-14(19)4-6-16/h3-8,11,15,22H,9-10,19H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6487 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -4.00949	SlogP: 2.94164	Reactive groups: 0

Topological Properties
Globularity: 0.0449028	Sterimol/B1: 3.58281	Sterimol/B2: 3.64423	Sterimol/B3: 3.97986
Sterimol/B4: 6.27522	Sterimol/L: 18.8378

Surface and Volume Properties
Accessible surface: 587.958	Positive charged surface: 387.189	Negative charged surface: 200.77	Volume: 310.5
Hydrophobic surface: 461.356	Hydrophilic surface: 126.602

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.