MMsINC Database Search


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MMsINC code: MMs00094108

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

Oc1ccccc1C1NC(N=C(C1)c1ccc(cc1)C)C(C)C

InChI:

InChI=1/C20H24N2O/c1-13(2)20-21-17(15-10-8-14(3)9-11-15)12-18(22-20)16-6-4-5-7-19(16)23/h4-11,13,18,20,22-23H,12H2,1-3H3/t18-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4887 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -4.07361	SlogP: 4.30192	Reactive groups: 0

Topological Properties
Globularity: 0.0917	Sterimol/B1: 3.8502	Sterimol/B2: 3.88909	Sterimol/B3: 3.99157
Sterimol/B4: 7.42335	Sterimol/L: 15.456

Surface and Volume Properties
Accessible surface: 581.676	Positive charged surface: 366.007	Negative charged surface: 215.668	Volume: 322.375
Hydrophobic surface: 486.612	Hydrophilic surface: 95.064

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules: no related molecules available.